ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate

C25H30N2O7 — CID 100748146

IUPACethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C25H30N2O7/c1-4-33-23(28)21-15-19(7-10-22(21)34-16-17(2)3)26-24(29)25(11-13-32-14-12-25)18-5-8-20(9-6-18)27(30)31/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,26,29)
InChIKeyHSQJCNAWCIGXLC-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.49
Rot. Bonds9

About ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate

ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100748146) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100748146
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Nameethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C25H30N2O7/c1-4-33-23(28)21-15-19(7-10-22(21)34-16-17(2)3)26-24(29)25(11-13-32-14-12-25)18-5-8-20(9-6-18)27(30)31/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,26,29)
InChIKeyHSQJCNAWCIGXLC-UHFFFAOYSA-N
XLogP4.49
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680217
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100744886
ethyl 2-methoxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 100747803
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680482
4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 100784348
methyl 2-(2-methylpropoxy)-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100718733
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate (CID 100748146) is ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)ccc1OCC(C)C.
What is the InChIKey of ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is HSQJCNAWCIGXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-4-33-23(28)21-15-19(7-10-22(21)34-16-17(2)3)26-24(29)25(11-13-32-14-12-25)18-5-8-20(9-6-18)27(30)31/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate?
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 470.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100748146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).